N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C18H19FN4OS3 — CID 16574211

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCSCc1ccccc1F
InChIInChI=1S/C18H19FN4OS3/c19-14-5-2-1-4-13(14)12-26-11-8-20-16(24)7-9-23-17(21-22-18(23)25)15-6-3-10-27-15/h1-6,10H,7-9,11-12H2,(H,20,24)(H,22,25)
InChIKeyDWQWMBRFNSUFGO-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.25
Rot. Bonds9

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 16574211) has the molecular formula C18H19FN4OS3 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID16574211
Molecular FormulaC18H19FN4OS3
Molecular Weight422.58 g/mol
Exact Mass422.07
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCSCc1ccccc1F
InChIInChI=1S/C18H19FN4OS3/c19-14-5-2-1-4-13(14)12-26-11-8-20-16(24)7-9-23-17(21-22-18(23)25)15-6-3-10-27-15/h1-6,10H,7-9,11-12H2,(H,20,24)(H,22,25)
InChIKeyDWQWMBRFNSUFGO-UHFFFAOYSA-N
XLogP4.25
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 16574211) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCSCc1ccccc1F.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is DWQWMBRFNSUFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS3/c19-14-5-2-1-4-13(14)12-26-11-8-20-16(24)7-9-23-17(21-22-18(23)25)15-6-3-10-27-15/h1-6,10H,7-9,11-12H2,(H,20,24)(H,22,25).
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 422.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 16574211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).